7FH8

Friedel-Crafts alkylation enzyme CylK mutant H391A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	60.280, 78.460, 126.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.900 - 1.320
R-factor	0.1225
Rwork	0.121
R-free	0.15380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7fh6
RMSD bond length	0.005
RMSD bond angle	0.881
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.900	1.370
High resolution limit [Å]	1.320	1.320
Rmerge	0.080	1.182
Rmeas	0.083	1.233
Rpim	0.023	0.346
Number of reflections	140902	13934
<I/σ(I)>	21.38	2.12
Completeness [%]	100.0	99.99
Redundancy	13	12.4
CC(1/2)	1.000	0.769

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20-30% PEG 3350, 0.1 Mm Tris buffer, 0.2-0.3 M magnesium chloride